5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C18H20N4O6 — CID 136830407

About 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136830407) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 136830407
• Molecular Formula: C18H20N4O6
• Molecular Weight: 388.38 g/mol
• Exact Mass: 388.14
• IUPAC Name: 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)ccc1O
• InChI: InChI=1S/C18H20N4O6/c1-9(23)22-12(10-5-6-13(24)14(7-10)28-4)8-11(19-22)15-16(25)20(2)18(27)21(3)17(15)26/h5-7,12,24-25H,8H2,1-4H3/t12-/m0/s1
• InChIKey: VWYALDNHDSDVQH-LBPRGKRZSA-N
• XLogP: 0.20
• TPSA: 126.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.38
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 136830407) is 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is COc1cc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)ccc1O.

What is the InChIKey of 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is VWYALDNHDSDVQH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-9(23)22-12(10-5-6-13(24)14(7-10)28-4)8-11(19-22)15-16(25)20(2)18(27)21(3)17(15)26/h5-7,12,24-25H,8H2,1-4H3/t12-/m0/s1.

What are the key properties of 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 388.38 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136830407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).